data_74F # _chem_comp.id 74F _chem_comp.name "3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-23 _chem_comp.pdbx_modified_date 2017-04-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 406.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 74F _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5T23 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 74F C1 C1 C 0 1 Y N N -42.608 16.033 -33.507 5.888 -2.600 1.396 C1 74F 1 74F C2 C2 C 0 1 Y N N -43.878 16.564 -33.468 4.537 -2.495 1.698 C2 74F 2 74F C3 C3 C 0 1 Y N N -42.189 15.069 -32.618 6.499 -1.675 0.599 C3 74F 3 74F C7 C4 C 0 1 Y N N -44.391 15.206 -31.659 4.391 -0.502 0.382 C7 74F 4 74F C8 C5 C 0 1 Y N N -48.471 15.324 -30.525 0.375 0.822 -0.468 C8 74F 5 74F C9 C6 C 0 1 Y N N -46.393 14.494 -30.366 2.640 1.137 -0.249 C9 74F 6 74F C10 C7 C 0 1 Y N N -46.873 13.388 -29.688 2.420 2.500 -0.010 C10 74F 7 74F C11 C8 C 0 1 Y N N -49.394 16.332 -30.977 -0.778 -0.078 -0.717 C11 74F 8 74F C12 C9 C 0 1 Y N N -50.135 18.018 -32.000 -2.819 -0.748 -0.990 C12 74F 9 74F C13 C10 C 0 1 N N N -50.381 21.124 -31.449 -4.436 -0.496 1.314 C13 74F 10 74F C14 C11 C 0 1 N N N -48.895 21.118 -33.292 -6.356 0.058 -0.051 C14 74F 11 74F C15 C12 C 0 1 N N N -49.538 22.187 -30.783 -4.998 0.377 2.438 C15 74F 12 74F C16 C13 C 0 1 N N N -48.074 22.181 -32.596 -6.899 0.925 1.088 C16 74F 13 74F C19 C14 C 0 1 N N S -50.338 19.227 -32.814 -4.322 -0.744 -1.093 C19 74F 14 74F N23 N1 N 0 1 Y N N -49.016 17.357 -31.807 -2.066 0.289 -0.736 N23 74F 15 74F N25 N2 N 0 1 Y N N -44.167 13.697 -30.049 5.046 1.171 -0.935 N25 74F 16 74F N26 N3 N 0 1 Y N N -45.012 14.569 -30.619 3.942 0.629 -0.262 N26 74F 17 74F N29 N4 N 0 1 N N N -45.989 12.392 -29.267 3.498 3.349 0.212 N29 74F 18 74F C4 C15 C 0 1 Y N N -44.820 16.172 -32.542 3.788 -1.454 1.196 C4 74F 19 74F C5 C16 C 0 1 Y N N -48.954 14.228 -29.848 0.160 2.175 -0.220 C5 74F 20 74F C6 C17 C 0 1 Y N N -43.124 14.665 -31.683 5.760 -0.607 0.077 C6 74F 21 74F C17 C18 C 0 1 N N N -50.055 18.922 -34.270 -4.740 -0.112 -2.422 C17 74F 22 74F C18 C19 C 0 1 N N N -52.528 17.787 -31.221 -2.444 -3.194 -1.431 C18 74F 23 74F N20 N5 N 0 1 Y N N -48.173 13.238 -29.415 1.184 2.979 0.002 N20 74F 24 74F N21 N6 N 0 1 Y N N -43.007 13.740 -30.686 6.081 0.438 -0.722 N21 74F 25 74F N22 N7 N 0 1 Y N N -47.174 15.489 -30.805 1.613 0.334 -0.476 N22 74F 26 74F N24 N8 N 0 1 Y N N -50.690 16.328 -30.645 -0.704 -1.368 -0.963 N24 74F 27 74F N27 N9 N 0 1 Y N N -51.133 17.407 -31.300 -2.022 -1.822 -1.136 N27 74F 28 74F N28 N10 N 0 1 N N N -49.505 20.289 -32.261 -4.887 0.033 0.018 N28 74F 29 74F O30 O1 O 0 1 N N N -48.942 22.988 -31.800 -6.424 0.416 2.337 O30 74F 30 74F H1 H1 H 0 1 N N N -41.918 16.384 -34.260 6.464 -3.420 1.800 H1 74F 31 74F H2 H2 H 0 1 N N N -44.147 17.318 -34.193 4.070 -3.236 2.330 H2 74F 32 74F H3 H3 H 0 1 N N N -41.192 14.654 -32.649 7.551 -1.768 0.372 H3 74F 33 74F H4 H4 H 0 1 N N N -51.141 21.598 -32.088 -3.346 -0.482 1.352 H4 74F 34 74F H5 H5 H 0 1 N N N -50.877 20.509 -30.684 -4.791 -1.519 1.434 H5 74F 35 74F H6 H6 H 0 1 N N N -49.677 21.589 -33.906 -6.743 -0.956 0.048 H6 74F 36 74F H7 H7 H 0 1 N N N -48.247 20.503 -33.933 -6.668 0.477 -1.007 H7 74F 37 74F H8 H8 H 0 1 N N N -48.753 21.713 -30.175 -4.713 -0.044 3.403 H8 74F 38 74F H9 H9 H 0 1 N N N -50.171 22.815 -30.139 -4.599 1.387 2.350 H9 74F 39 74F H10 H10 H 0 1 N N N -47.321 21.703 -31.952 -6.556 1.952 0.960 H10 74F 40 74F H11 H11 H 0 1 N N N -47.571 22.809 -33.346 -7.989 0.901 1.076 H11 74F 41 74F H12 H12 H 0 1 N N N -51.392 19.529 -32.731 -4.692 -1.768 -1.046 H12 74F 42 74F H13 H13 H 0 1 N N N -46.498 11.672 -28.795 4.393 2.985 0.294 H13 74F 43 74F H14 H14 H 0 1 N N N -45.522 12.004 -30.061 3.355 4.306 0.285 H14 74F 44 74F H15 H15 H 0 1 N N N -45.816 16.589 -32.511 2.737 -1.378 1.433 H15 74F 45 74F H16 H16 H 0 1 N N N -50.015 14.167 -29.658 -0.846 2.568 -0.210 H16 74F 46 74F H17 H17 H 0 1 N N N -50.720 18.115 -34.612 -4.370 0.913 -2.470 H17 74F 47 74F H18 H18 H 0 1 N N N -50.232 19.824 -34.875 -4.321 -0.688 -3.247 H18 74F 48 74F H19 H19 H 0 1 N N N -49.007 18.606 -34.381 -5.827 -0.109 -2.497 H19 74F 49 74F H20 H20 H 0 1 N N N -53.067 17.074 -30.580 -2.475 -3.341 -2.510 H20 74F 50 74F H21 H21 H 0 1 N N N -52.609 18.797 -30.794 -1.737 -3.895 -0.988 H21 74F 51 74F H22 H22 H 0 1 N N N -52.968 17.779 -32.229 -3.436 -3.366 -1.013 H22 74F 52 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 74F C17 C19 SING N N 1 74F C1 C2 DOUB Y N 2 74F C1 C3 SING Y N 3 74F C2 C4 SING Y N 4 74F C14 C16 SING N N 5 74F C14 N28 SING N N 6 74F C19 N28 SING N N 7 74F C19 C12 SING N N 8 74F C3 C6 DOUB Y N 9 74F C16 O30 SING N N 10 74F C4 C7 DOUB Y N 11 74F N28 C13 SING N N 12 74F C12 N23 DOUB Y N 13 74F C12 N27 SING Y N 14 74F N23 C11 SING Y N 15 74F O30 C15 SING N N 16 74F C6 C7 SING Y N 17 74F C6 N21 SING Y N 18 74F C7 N26 SING Y N 19 74F C13 C15 SING N N 20 74F N27 C18 SING N N 21 74F N27 N24 SING Y N 22 74F C11 N24 DOUB Y N 23 74F C11 C8 SING N N 24 74F N22 C8 DOUB Y N 25 74F N22 C9 SING Y N 26 74F N21 N25 DOUB Y N 27 74F N26 C9 SING N N 28 74F N26 N25 SING Y N 29 74F C8 C5 SING Y N 30 74F C9 C10 DOUB Y N 31 74F C5 N20 DOUB Y N 32 74F C10 N20 SING Y N 33 74F C10 N29 SING N N 34 74F C1 H1 SING N N 35 74F C2 H2 SING N N 36 74F C3 H3 SING N N 37 74F C13 H4 SING N N 38 74F C13 H5 SING N N 39 74F C14 H6 SING N N 40 74F C14 H7 SING N N 41 74F C15 H8 SING N N 42 74F C15 H9 SING N N 43 74F C16 H10 SING N N 44 74F C16 H11 SING N N 45 74F C19 H12 SING N N 46 74F N29 H13 SING N N 47 74F N29 H14 SING N N 48 74F C4 H15 SING N N 49 74F C5 H16 SING N N 50 74F C17 H17 SING N N 51 74F C17 H18 SING N N 52 74F C17 H19 SING N N 53 74F C18 H20 SING N N 54 74F C18 H21 SING N N 55 74F C18 H22 SING N N 56 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 74F InChI InChI 1.03 "InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1" 74F InChIKey InChI 1.03 FXHVFSHZRDKMCE-LBPRGKRZSA-N 74F SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45" 74F SMILES CACTVS 3.385 "C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45" 74F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5" 74F SMILES "OpenEye OEToolkits" 2.0.5 "CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 74F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 74F "Create component" 2016-08-23 EBI 74F "Initial release" 2017-04-19 RCSB #